methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C16H19N3O4S2 — CID 133201573

IUPACmethyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)C(C)Oc2cccc(C)c2C)s1
InChIInChI=1S/C16H19N3O4S2/c1-9-6-5-7-12(10(9)2)23-11(3)14(21)17-15-18-19-16(25-15)24-8-13(20)22-4/h5-7,11H,8H2,1-4H3,(H,17,18,21)
InChIKeyUSNSVGBOIKASFQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.83
Rot. Bonds7

About methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 133201573) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID133201573
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Namemethyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)C(C)Oc2cccc(C)c2C)s1
InChIInChI=1S/C16H19N3O4S2/c1-9-6-5-7-12(10(9)2)23-11(3)14(21)17-15-18-19-16(25-15)24-8-13(20)22-4/h5-7,11H,8H2,1-4H3,(H,17,18,21)
InChIKeyUSNSVGBOIKASFQ-UHFFFAOYSA-N
XLogP2.83
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100592289
methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210507
2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 44791662
2-(2,3-dimethylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864442
methyl 2-[[5-[2-(2,5-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133161826
methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100539340
(2S)-2-(2,3-dimethylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 38928174
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 133161728
methyl 2-[[5-[[(2S)-2-phenylsulfanylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100591935
(2R)-2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100764945
2-(2,3-dimethylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133209939
ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39880735

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 133201573) is methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)C(C)Oc2cccc(C)c2C)s1.
What is the InChIKey of methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is USNSVGBOIKASFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-9-6-5-7-12(10(9)2)23-11(3)14(21)17-15-18-19-16(25-15)24-8-13(20)22-4/h5-7,11H,8H2,1-4H3,(H,17,18,21).
What are the key properties of methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 381.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 133201573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).